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CONTCAR and CHGCAR fractional coordinate mismatch

Posted: Tue Sep 15, 2009 6:05 am
by zhangyg
Dear Sir:
I runned a molecular dynamics simulations using vasp 4.6.34 and generated CONTCAR and CHGCAR at the end of the simulation. However, I found the fractional coordinates reported in these two files are different (at the third digit after the point). The fractional coordinates in CONTCAR are the same as the last-step XDATCAR. How does this happen?

Thanks a lot for your kind response.

zhangyg

CONTCAR and CHGCAR fractional coordinate mismatch

Posted: Mon Oct 12, 2009 10:37 am
by admin
this should not happen. Please check if you really compare files of the same run.